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Title: Materials Data on BaCa2I6 by Materials Project

Abstract

BaCa2I6 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with eight equivalent CaI6 octahedra and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. All Ba–I bond lengths are 3.46 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with four equivalent BaI6 octahedra, corners with four equivalent CaI6 octahedra, an edgeedge with one BaI6 octahedra, and an edgeedge with one CaI6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Ca–I bond distances ranging from 3.16–3.21 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Ca2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-754572
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; BaCa2I6; Ba-Ca-I
OSTI Identifier:
1289477
DOI:
https://doi.org/10.17188/1289477

Citation Formats

The Materials Project. Materials Data on BaCa2I6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289477.
The Materials Project. Materials Data on BaCa2I6 by Materials Project. United States. doi:https://doi.org/10.17188/1289477
The Materials Project. 2020. "Materials Data on BaCa2I6 by Materials Project". United States. doi:https://doi.org/10.17188/1289477. https://www.osti.gov/servlets/purl/1289477. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1289477,
title = {Materials Data on BaCa2I6 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCa2I6 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with eight equivalent CaI6 octahedra and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. All Ba–I bond lengths are 3.46 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with four equivalent BaI6 octahedra, corners with four equivalent CaI6 octahedra, an edgeedge with one BaI6 octahedra, and an edgeedge with one CaI6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Ca–I bond distances ranging from 3.16–3.21 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Ca2+ atoms.},
doi = {10.17188/1289477},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}